cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

C41H50ClN5O7 — CID 162424119

About cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate

cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (PubChem CID 162424119) has the molecular formula C41H50ClN5O7 and a molecular weight of 760.33 g/mol. Its IUPAC name is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 162424119
• Molecular Formula: C41H50ClN5O7
• Molecular Weight: 760.33 g/mol
• Exact Mass: 759.34
• IUPAC Name: cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate
• SMILES: COc1ccc(COC(=O)[C@@]2(C)CCCC[C@H]2C(=O)N2CCc3c(Cl)ccc(OCc4nnn5c4CCCC5)c3[C@H]2CN2CC3(CC3)CC2=O)c(OC)c1
• InChI: InChI=1S/C41H50ClN5O7/c1-40(39(50)54-23-26-10-11-27(51-2)20-35(26)52-3)15-6-4-8-29(40)38(49)46-19-14-28-30(42)12-13-34(53-24-31-32-9-5-7-18-47(32)44-43-31)37(28)33(46)22-45-25-41(16-17-41)21-36(45)48/h10-13,20,29,33H,4-9,14-19,21-25H2,1-3H3/t29-,33+,40-/m0/s1
• InChIKey: SIQSONDDJORXKE-VIJSSIAQSA-N
• XLogP: 6.24
• TPSA: 125.32 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.33
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate (CID 162424119) is cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is COc1ccc(COC(=O)[C@@]2(C)CCCC[C@H]2C(=O)N2CCc3c(Cl)ccc(OCc4nnn5c4CCCC5)c3[C@H]2CN2CC3(CC3)CC2=O)c(OC)c1.

What is the InChIKey of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

The InChIKey is SIQSONDDJORXKE-VIJSSIAQSA-N. The full InChI is InChI=1S/C41H50ClN5O7/c1-40(39(50)54-23-26-10-11-27(51-2)20-35(26)52-3)15-6-4-8-29(40)38(49)46-19-14-28-30(42)12-13-34(53-24-31-32-9-5-7-18-47(32)44-43-31)37(28)33(46)22-45-25-41(16-17-41)21-36(45)48/h10-13,20,29,33H,4-9,14-19,21-25H2,1-3H3/t29-,33+,40-/m0/s1.

What are the key properties of cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate?

cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 760.33 g/mol, XLogP of 6.24, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(2,4-dimethoxyphenyl)methyl (1S,2R)-2-[(1S)-5-chloro-1-[(6-oxo-5-azaspiro[2.4]heptan-5-yl)methyl]-8-(4,5,6,7-tetrahydrotriazolo[1,5-a]pyridin-3-ylmethoxy)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 162424119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).